LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-444-gbb8b6590d5-modified)
  using 1 OpenMP thread(s) per MPI task
# Water with QEqR

boundary        p p p
units           real
atom_style      charge

read_data       data.water
Reading data file ...
  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  read_data CPU = 0.082 seconds

variable        x index 1
variable        y index 1
variable        z index 1

replicate       $x $y $z
replicate       1 $y $z
replicate       1 1 $z
replicate       1 1 1
Replication is creating a 1x1x1 = 1 times larger system...
  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
  1 by 2 by 2 MPI processor grid
  3000 atoms
  replicate CPU = 0.002 seconds

pair_style      reaxff NULL safezone 3.0 mincap 150
pair_coeff      * * qeq_ff.water O H
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:300)
neighbor        0.5 bin
neigh_modify    every 1 delay 0 check yes

velocity all create 300.0 4928459 rot yes dist gaussian

fix             1 all qeqr/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
fix             2 all nvt temp 300 300 50.0

timestep        0.5
thermo          10
thermo_style    custom step temp press density vol

run 20

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

WARNING: Use fix qeq/reaxff instead of fix qeqr/reaxff when not using fix efield
 (src/REAXFF/fix_qtpie_reaxff.cpp:493)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
  binsize = 5.25, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeqr/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
   Step          Temp          Press         Density         Volume    
         0   300            780.34006      1              29915.273    
        10   301.29205      5433.7414      1              29915.273    
        20   297.90652      1572.6112      1              29915.273    
Loop time of 2.52349 on 4 procs for 20 steps with 3000 atoms

Performance: 0.342 ns/day, 70.097 hours/ns, 7.926 timesteps/s, 23.777 katom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.7081     | 1.7518     | 1.7812     |   2.3 | 69.42
Neigh   | 0.10017    | 0.10116    | 0.10315    |   0.4 |  4.01
Comm    | 0.014848   | 0.044256   | 0.087941   |  14.7 |  1.75
Output  | 5.1199e-05 | 5.663e-05  | 7.1837e-05 |   0.0 |  0.00
Modify  | 0.62379    | 0.62575    | 0.62671    |   0.1 | 24.80
Other   |            | 0.000504   |            |       |  0.02

Nlocal:            750 ave         759 max         735 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost:         6230.5 ave        6256 max        6190 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs:         277008 ave      280943 max      271394 min
Histogram: 1 0 0 0 0 1 0 0 1 1

Total # of neighbors = 1108032
Ave neighs/atom = 369.344
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:02
